WebMO Job Summary
75: C2H4Cl3Pt per, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
Cl
3
Pt(1-)
Symmetry
C2V
RB3LYP Energy
-242.815883598 Hartree
ZPE
0.058069 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-242.748822 Hartree
Enthalpy
-242.747878 Hartree
Free Energy
-242.793613 Hartree
C
v
28.291 cal/mol-K
Entropy
96.257 cal/mol-K
Dipole Moment
5.7428 Debye
Server
localhost (2918)
CPU time
77.5 sec
Geometry Sequence Energies
Step
Energy
0
-242.813859219
1
-242.815626582
2
-242.815841587
3
-242.815874872
4
-242.815883598
5
-242.815883598
6
-242.815883598
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.46858
0.04898655589
b
1.14976
0.03835186541
c
0.67688
0.02257828648
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
76.9441
1.9123
2
B1
119.7084
1.8864
3
B2
130.4139
0.0350
4
A1
139.4217
1.0243
5
A2
169.1803
0.0000
6
B2
188.6170
1.4697
7
A1
284.1254
6.5373
8
A1
301.7432
28.4093
9
B2
311.4896
65.1224
10
A1
391.1977
1.6492
11
B1
463.1684
0.9784
12
B2
747.4694
0.0671
13
B2
838.0252
3.0439
14
A2
922.7712
0.0000
15
B1
1020.8225
13.4886
16
A1
1031.0358
14.4226
17
A2
1231.1649
0.0000
18
A1
1246.4152
8.4813
19
B1
1466.4853
12.1681
20
A1
1533.8398
1.9870
21
B1
3155.0479
8.9865
22
A1
3167.6021
2.9013
23
A2
3264.3696
0.0000
24
B2
3288.2647
7.7315
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.